2-bromo-N-[(2-pyrazol-1-ylphenyl)methyl]butanamide

C14H16BrN3O — CID 62854534

IUPAC2-bromo-N-[(2-pyrazol-1-ylphenyl)methyl]butanamide
SMILESCCC(Br)C(=O)NCc1ccccc1-n1cccn1
InChIInChI=1S/C14H16BrN3O/c1-2-12(15)14(19)16-10-11-6-3-4-7-13(11)18-9-5-8-17-18/h3-9,12H,2,10H2,1H3,(H,16,19)
InChIKeyVJNBTHXTLUUGAX-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.66
Rot. Bonds5

About 2-bromo-N-[(2-pyrazol-1-ylphenyl)methyl]butanamide

2-bromo-N-[(2-pyrazol-1-ylphenyl)methyl]butanamide (PubChem CID 62854534) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 2-bromo-N-[(2-pyrazol-1-ylphenyl)methyl]butanamide.

Molecular Properties

Compound Name2-bromo-N-[(2-pyrazol-1-ylphenyl)methyl]butanamide
PubChem CID62854534
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name2-bromo-N-[(2-pyrazol-1-ylphenyl)methyl]butanamide
SMILESCCC(Br)C(=O)NCc1ccccc1-n1cccn1
InChIInChI=1S/C14H16BrN3O/c1-2-12(15)14(19)16-10-11-6-3-4-7-13(11)18-9-5-8-17-18/h3-9,12H,2,10H2,1H3,(H,16,19)
InChIKeyVJNBTHXTLUUGAX-UHFFFAOYSA-N
XLogP2.66
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(aminomethyl)-N-[(2-pyrazol-1-ylphenyl)methyl]pentanamide
CID 81083953
2-amino-3-methoxy-N-[(2-pyrazol-1-ylphenyl)methyl]propanamide
CID 81089680
2-(azetidin-3-yl)-N-[(2-pyrazol-1-ylphenyl)methyl]propanamide
CID 116677047
1-methyl-1-[(2S)-2-methylbutyl]-3-[(2-pyrazol-1-ylphenyl)methyl]urea
CID 97212409
tert-butyl N-[(2-pyrazol-1-ylphenyl)methyl]carbamate
CID 63789237
4-amino-3-methyl-N-[(2-pyrazol-1-ylphenyl)methyl]butanamide
CID 81087122
2-amino-2-methyl-N-[(2-pyrazol-1-ylphenyl)methyl]pentanamide
CID 61165757
4-amino-N-[(2-pyrazol-1-ylphenyl)methyl]butanamide
CID 61166353
N-[(2-pyrazol-1-ylphenyl)methyl]methanesulfonamide
CID 47454487
5-bromo-N-[(2-pyrazol-1-ylphenyl)methyl]furan-2-carboxamide
CID 48834750
methyl 2-[(2-pyrazol-1-ylphenyl)methylamino]acetate
CID 61167303
1-[(2R)-2-hydroxy-2-thiophen-2-ylethyl]-3-[(2-pyrazol-1-ylphenyl)methyl]urea
CID 97317620

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-pyrazol-1-ylphenyl)methyl]butanamide?
The IUPAC name of 2-bromo-N-[(2-pyrazol-1-ylphenyl)methyl]butanamide (CID 62854534) is 2-bromo-N-[(2-pyrazol-1-ylphenyl)methyl]butanamide.
What is the SMILES notation for 2-bromo-N-[(2-pyrazol-1-ylphenyl)methyl]butanamide?
The canonical SMILES for 2-bromo-N-[(2-pyrazol-1-ylphenyl)methyl]butanamide is CCC(Br)C(=O)NCc1ccccc1-n1cccn1.
What is the InChIKey of 2-bromo-N-[(2-pyrazol-1-ylphenyl)methyl]butanamide?
The InChIKey is VJNBTHXTLUUGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-2-12(15)14(19)16-10-11-6-3-4-7-13(11)18-9-5-8-17-18/h3-9,12H,2,10H2,1H3,(H,16,19).
What are the key properties of 2-bromo-N-[(2-pyrazol-1-ylphenyl)methyl]butanamide?
2-bromo-N-[(2-pyrazol-1-ylphenyl)methyl]butanamide has a molecular weight of 322.21 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-pyrazol-1-ylphenyl)methyl]butanamide is sourced from PubChem (CID 62854534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).